It reproduced with every methods (DFT, MP2, OMP2, CCSD, SCF) and basis sets (cc-pvdz, sto-3g, 6-31g). I guess, the problem is analytic gradients. It is always stops at SCF GRAD module. With dertype='energy' the routine works clear.

Any chance there’s an ubuntu or conda libint package around such that the build-time libint could be different from the runtime-loaded libint? If those two are built with different max AM, a runtime segfault is what happens. peripherally-relevant post

I can’t find a specific directly, but I’m confident psi has built and at least quick-tested with a GCC 8.